1-(1-benzylpiperidin-4-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 818826
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-19-9-10-23(29-19)16-25-24(28)21-8-5-13-27(18-21)22-11-14-26(15-12-22)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,21-22H,5,8,11-18H2,1H3,(H,25,28)
• InChIKey: RDGDTXPISMLAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-benzyl-N-[(5-methyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.297157 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.950827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6017084
• LogD (pH = 7.4): -0.30531114
• Log P: 2.5714815
• Molar Refractivity: 117.1518 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -3.41